data_global _chemical_name_mineral 'Cancrinite' loop_ _publ_author_name 'Hassan I' 'Antao S M' 'Parise J B' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 1117 _journal_page_last 1124 _publ_section_title ; Cancrinite: Crystal structure, phase transitions, and dehydration behaviour with temperature Sample: T = 101 C ; _database_code_amcsd 0004166 _chemical_compound_source 'Dungannon Township, Bancroft, Ontario, Canada' _chemical_formula_sum 'Na3.01 Ca.75 Al3 Si3 C.76 O15.068 H1.576' _cell_length_a 12.5979 _cell_length_b 12.5979 _cell_length_c 5.1243 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 704.306 _exptl_crystal_density_diffrn 2.434 _symmetry_space_group_name_H-M 'P 63' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x-y,x,1/2+z' '-y,x-y,z' '-x,-y,1/2+z' '-x+y,-x,z' 'y,-x+y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Na1 0.66667 0.33333 0.12370 1.00000 0.03490 Na2 0.12590 0.25080 0.30040 0.67000 0.03490 Ca2 0.12590 0.25080 0.30040 0.25000 0.03490 Al 0.07760 0.42040 0.76180 1.00000 0.00340 Si 0.32480 0.40240 0.75000 1.00000 0.00340 C1 0.00000 0.00000 0.72000 0.38000 0.01600 C2 0.00000 0.00000 0.94200 0.38000 0.01600 O1 0.20570 0.40390 0.67910 1.00000 0.01260 O2 0.10810 0.55660 0.73620 1.00000 0.01260 O3 0.02010 0.35030 0.05090 1.00000 0.01260 O4 0.30730 0.35400 0.06590 1.00000 0.01260 OC1 0.07640 0.11270 0.72000 0.38000 0.01600 OC2 0.07850 0.12030 0.94200 0.38000 0.01600 Wat 0.66667 0.33333 0.69750 0.78800 0.02500